arXiv Machine Learning By Yiming Huang, Lennart Bastian, Hanqun Cao, Luis Vollmers, Tolga Birdal

RNADyn: A Benchmark for Generating and Understanding RNA Dynamics

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RNADynBench is a new standardized benchmark for RNA molecular dynamics, comprising 2,585 high‑quality 100‑nanosecond all‑atom trajectories with carefully controlled data splits. RNADynNet is a unified model that simultaneously generates RNA trajectories and extracts dynamics fingerprints from a single conformer, leveraging coordinate denoising, alignment, and physical grounding. The model achieves strong agreement with MD data, achieving RMSF correlations of 0.875 and 0.766 on test sets, including a high‑flexibility challenge set.

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arXiv AI
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